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Drug Design

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Showing 301–350 of 440 papers

TitleStatusHype
GENEOnet: A new machine learning paradigm based on Group Equivariant Non-Expansive Operators. An application to protein pocket detection—0
Insights into performance evaluation of com-pound-protein interaction prediction methodsCode0
Molecule Generation from Input-Attributions over Graph Convolutional Networks—0
Semi-Supervised GCN for learning Molecular Structure-Activity Relationships—0
AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor—0
Reinforcement Learning for Personalized Drug Discovery and Design for Complex Diseases: A Systems Pharmacology Perspective—0
Frequent Itemset-driven Search for Finding Minimum Node Separators in Complex Networks—0
A Constraint Programming Approach to Weighted Isomorphic Mapping of Fragment-based Shape Signatures—0
Learning to Detect Critical Nodes in Sparse Graphs via Feature Importance Awareness—0
Molecular Contrastive Learning with Chemical Element Knowledge GraphCode1
HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space—0
Independent SE(3)-Equivariant Models for End-to-End Rigid Protein DockingCode1
Equivalent Distance Geometry Error for Molecular Conformation ComparisonCode0
AI challenges for predicting the impact of mutations on protein stability—0
Structure-aware generation of drug-like molecules—0
Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial SpacesCode1
DOCKSTRING: easy molecular docking yields better benchmarks for ligand designCode1
De Novo Molecular Generation with Stacked Adversarial Model—0
Molecular Graph Generation via Geometric Scattering—0
An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design—0
Mining for Potent Inhibitors through Artificial Intelligence and Physics: A Unified Methodology for Ligand Based and Structure Based Drug Design—0
Pharmacoprint -- a combination of pharmacophore fingerprint and artificial intelligence as a tool for computer-aided drug design—0
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation—0
Knowledge Guided Geometric Editing for Unsupervised Drug Design—0
GraphGT: Machine Learning Datasets for Graph Generation and TransformationCode1
Deep Denerative Models for Drug Design and Response—0
Hybrid quantum-classical machine learning for generative chemistry and drug design—0
APObind: A Dataset of Ligand Unbound Protein Conformations for Machine Learning Applications in De Novo Drug Design—0
DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural NetworksCode1
New Candidates for Furin Inhibition as Probable Treat for COVID-19: Docking Output—0
Improving black-box optimization in VAE latent space using decoder uncertaintyCode1
Scientific Language Models for Biomedical Knowledge Base Completion: An Empirical StudyCode1
Machine Learning Implicit Solvation for Molecular Dynamics—0
Robust Graph Meta-learning for Weakly-supervised Few-shot Node Classification—0
Artificial Intelligence in Drug Discovery: Applications and TechniquesCode1
Realistic molecule optimization on a learned graph manifold—0
Retro Drug Design: From Target Properties to Molecular Structures—0
tFold-TR: Combining Deep Learning Enhanced Hybrid Potential Energy for Template-Based Modeling Structure Refinement—0
Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic CandidatesCode1
Combating small molecule aggregation with machine learning—0
Using the structural kinome to systematize kinase drug discovery—0
ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep LearningCode0
Learning to design drug-like molecules in three-dimensional space using deep generative models—0
Using Molecular Embeddings in QSAR Modeling: Does it Make a Difference?Code0
Molecular Representation Learning by Leveraging Chemical InformationCode0
Assigning Confidence to Molecular Property PredictionCode1
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective—0
ParaVS: A Simple, Fast, Efficient and Flexible Graph Neural Network Framework for Structure-Based Virtual Screening—0
Peptipedia: a comprehensive database for peptide research supported by Assembled predictive models and Data Mining approachesCode0
Learning to Search for Fast Maximum Common Subgraph Detection—0
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